Crystallography Open Database

Information card for entry 7241266

Preview

Coordinates	7241266.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-Cyano-3-(8?-dimethylamino-4?-dimethylammonio-naphthalen-1?-yl)propene-nitrile chloride
Formula	C18 H20 Cl N4 O0.5
Calculated formula	C18 H20 Cl N4 O0.5
SMILES	[Cl-].O.N(c2cccc3c([NH+](C)C)ccc(c23)C=C(C#N)C#N)(C)C
Title of publication	Modelling of an Aza-Michael Reaction from Crystalline Naphthalene Derivatives Containing Peri-Peri Interactions: Very Long N-C Bonds?
Authors of publication	Bristow, Jonathan; Naftalin, Isaac; Cliff, Stacey V. A.; Yang, Songjie; Wallis, John D.; Carravetta, Marina; Heinmaa, Ivo; Stern, Raivo
Journal of publication	CrystEngComm
Year of publication	2020
a	44.6586 ± 0.0017 Å
b	22.6565 ± 0.0007 Å
c	6.8837 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	6965 ± 0.5 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	5
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0389
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0751
Weighted residual factors for all reflections included in the refinement	0.0764
Goodness-of-fit parameter for all reflections included in the refinement	1.097
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
256515 (current)	2020-09-18	cif/ Adding structures of 7241262, 7241263, 7241264, 7241265, 7241266, 7241267, 7241268, 7241269, 7241270 via cif-deposit CGI script.	7241266.cif